(6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H20N2O7S — CID 70635526

About (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70635526) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70635526
• Molecular Formula: C18H20N2O7S
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.10
• IUPAC Name: (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: COc1ccc(C(O)C(=O)NC2C(=O)N3CC(C(C)=O)(C(=O)O)CS[C@H]23)cc1
• InChI: InChI=1S/C18H20N2O7S/c1-9(21)18(17(25)26)7-20-15(24)12(16(20)28-8-18)19-14(23)13(22)10-3-5-11(27-2)6-4-10/h3-6,12-13,16,22H,7-8H2,1-2H3,(H,19,23)(H,25,26)/t12?,13?,16-,18?/m1/s1
• InChIKey: IRKOKCDQGQYZGT-YQMHHQNUSA-N
• XLogP: -0.21
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70635526) is (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COc1ccc(C(O)C(=O)NC2C(=O)N3CC(C(C)=O)(C(=O)O)CS[C@H]23)cc1.

What is the InChIKey of (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is IRKOKCDQGQYZGT-YQMHHQNUSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-9(21)18(17(25)26)7-20-15(24)12(16(20)28-8-18)19-14(23)13(22)10-3-5-11(27-2)6-4-10/h3-6,12-13,16,22H,7-8H2,1-2H3,(H,19,23)(H,25,26)/t12?,13?,16-,18?/m1/s1.

What are the key properties of (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 408.43 g/mol, XLogP of -0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70635526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).